Mrv1909 12031917352D          

 16 17  0  0  0  0            999 V2000
   -0.0014   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14191

> <DATABASE_NAME>
drugbank

> <SMILES>
N=C(NC1=CC=CC=C1)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)

> <INCHI_KEY>
OWRCNXZUPFZXOS-UHFFFAOYSA-N

> <FORMULA>
C13H13N3

> <MOLECULAR_WEIGHT>
211.268

> <EXACT_MASS>
211.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.317397202030982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N'-diphenylguanidine

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.131316674333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.38482849979505

> <JCHEM_POLAR_SURFACE_AREA>
47.910000000000004

> <JCHEM_REFRACTIVITY>
78.52480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topramezone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14191

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Diphenylguanidine

> <SYNONYMS>
1,3-diphenylguanidine; DPG; DPG vulcanizer; Melaniline; N,N'-diphenylguanidine; s-Diphenylguanidine

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

> <INTERNATIONAL_BRANDS>
Nocceler D; Soxinol D; Vulcacid D; Vulkazit

> <SALTS>
Diphenylguanidine monohydrobromide

$$$$